3ixj

Crystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitorCrystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitor

Structural highlights

3ixj is a 3 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:	X-ray diffraction, Resolution 2.2Å
Ligands:	,
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Evolutionary Conservation

Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf.

Publication Abstract from PubMed

Highly potent BACE-1 protease inhibitors have been developed from an inhibitors containing a hydroxyethylene (HE) core displaying aryloxymethyl or benzyloxymethyl P1 side chain and a methoxy P1' side chain. The target molecules were synthesized in good overall yields from chiral carbohydrate starting materials. The inhibitors show high BACE-1 potency and good selectivity against cathepsin D, where the most potent inhibitor furnishes BACE-1 K(i) << 1 nM and displays >1000-fold selectivity over cathepsin D.

Design and synthesis of potent and selective BACE-1 inhibitors.,Bjorklund C, Oscarson S, Benkestock K, Borkakoti N, Jansson K, Lindberg J, Vrang L, Hallberg A, Rosenquist A, Samuelsson B J Med Chem. 2010 Feb 25;53(4):1458-64. PMID:20128595^[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

References

↑ Bjorklund C, Oscarson S, Benkestock K, Borkakoti N, Jansson K, Lindberg J, Vrang L, Hallberg A, Rosenquist A, Samuelsson B. Design and synthesis of potent and selective BACE-1 inhibitors. J Med Chem. 2010 Feb 25;53(4):1458-64. PMID:20128595 doi:10.1021/jm901168f

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OCA

[1] Bjorklund C, Oscarson S, Benkestock K, Borkakoti N, Jansson K, Lindberg J, Vrang L, Hallberg A, Rosenquist A, Samuelsson B. Design and synthesis of potent and selective BACE-1 inhibitors. J Med Chem. 2010 Feb 25;53(4):1458-64. PMID:20128595 doi:10.1021/jm901168f

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